9-phenylthioxanthen-10-ium

C19H13S+ — CID 3930544

IUPAC9-phenylthioxanthen-10-ium
SMILESc1ccc(-c2c3ccccc3[s+]c3ccccc23)cc1
InChIInChI=1S/C19H13S/c1-2-8-14(9-3-1)19-15-10-4-6-12-17(15)20-18-13-7-5-11-16(18)19/h1-13H/q+1
InChIKeyFVILORHITBSBLX-UHFFFAOYSA-N
MW273.38 g/mol
LogP6.00
Rot. Bonds1

About 9-phenylthioxanthen-10-ium

9-phenylthioxanthen-10-ium (PubChem CID 3930544) has the molecular formula C19H13S+ and a molecular weight of 273.38 g/mol. Its IUPAC name is 9-phenylthioxanthen-10-ium.

Molecular Properties

Compound Name9-phenylthioxanthen-10-ium
PubChem CID3930544
Molecular FormulaC19H13S+
Molecular Weight273.38 g/mol
Exact Mass273.07
IUPAC Name9-phenylthioxanthen-10-ium
SMILESc1ccc(-c2c3ccccc3[s+]c3ccccc23)cc1
InChIInChI=1S/C19H13S/c1-2-8-14(9-3-1)19-15-10-4-6-12-17(15)20-18-13-7-5-11-16(18)19/h1-13H/q+1
InChIKeyFVILORHITBSBLX-UHFFFAOYSA-N
XLogP6.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.38
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-phenylthioxanthen-10-ium?
The IUPAC name of 9-phenylthioxanthen-10-ium (CID 3930544) is 9-phenylthioxanthen-10-ium.
What is the SMILES notation for 9-phenylthioxanthen-10-ium?
The canonical SMILES for 9-phenylthioxanthen-10-ium is c1ccc(-c2c3ccccc3[s+]c3ccccc23)cc1.
What is the InChIKey of 9-phenylthioxanthen-10-ium?
The InChIKey is FVILORHITBSBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13S/c1-2-8-14(9-3-1)19-15-10-4-6-12-17(15)20-18-13-7-5-11-16(18)19/h1-13H/q+1.
What are the key properties of 9-phenylthioxanthen-10-ium?
9-phenylthioxanthen-10-ium has a molecular weight of 273.38 g/mol, XLogP of 6.00, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenylthioxanthen-10-ium is sourced from PubChem (CID 3930544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).